Journal of Physical Chemistry Letters

Article	Citations
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation	466
The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems	221
Efficient Energy Transfer in Te4+-Doped Cs2ZrCl6 Vacancy-Ordered Perovskites and Ultrahigh Moisture Stability via A-Site Rb-Alloying Strategy	148
Theoretical Understanding of Structure–Property Relationships in Luminescence of Carbon Dots	133
Tuning Transition Electric and Magnetic Dipole Moments: [7]Helicenes Showing Intense Circularly Polarized Luminescence	126
Highly Luminescent Zero-Dimensional Organic Copper Halides for X-ray Scintillation	121
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties	117
Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase	110
Orbital Optimized Density Functional Theory for Electronic Excited States	106
Elucidating Stress–Strain Relations of ZrB12 from First-Principles Studies	106
Broadband Ultraviolet Self-Powered Photodetector Constructed on Exfoliated β-Ga2O3/CuI Core–Shell Microwire Heterojunction with Superior Reliability	105
Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)2SbCl5·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability	103
Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures	102
Ultra-Narrow-Band NIR Photomultiplication Organic Photodetectors Based on Charge Injection Narrowing	100
Ultrafast Dynamics of Self-Trapped Excitons in Lead-Free Perovskite Nanocrystals	99
The Ground State Electronic Energy of Benzene	99
Ultrafast Excited-State Localization in Cs2AgBiBr6 Double Perovskite	98
Modulation of Thermally Stable Photoluminescence in Cr3+-Based Near-Infrared Phosphors	97
In Situ Irradiated X-ray Photoelectron Spectroscopy Investigation on Electron Transfer Mechanism in S-Scheme Photocatalyst	96
The Origin of the Constant Phase Element	95
Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction	94
What Happens When Halide Perovskites Meet with Water?	93
Ultrafast Speed, Dark Current Suppression, and Self-Powered Enhancement in TiO2-Based Ultraviolet Photodetectors by Organic Layers and Ag Nanowires Regulation	90
Excitation-Dependent Triplet–Singlet Intensity from Organic Host–Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence	89
Beryllene: A Promising Anode Material for Na- and K-Ion Batteries with Ultrafast Charge/Discharge and High Specific Capacity	85

Electro-Reforming Polyethylene Terephthalate Plastic to Co-Produce Valued Chemicals and Green Hydrogen	85
Highly Luminescent and Stable CsPbI3 Perovskite Nanocrystals with Sodium Dodecyl Sulfate Ligand Passivation for Red-Light-Emitting Diodes	82
Bandgap Engineering of Lead-Free Double Perovskite Cs2AgInCl6 Nanocrystals via Cu2+-Doping	82
The Origin of Mo2C Films for Surface-Enhanced Raman Scattering Analysis: Electromagnetic or Chemical Enhancement?	81
Grain Size Influences Activation Energy and Migration Pathways in MAPbBr3 Perovskite Solar Cells	81
Screening a Suitable Mo Form Supported on Graphdiyne for Effectively Electrocatalytic N2 Reduction Reaction: From Atomic Catalyst to Cluster Catalyst	80
Beyond Impedance Spectroscopy of Perovskite Solar Cells: Insights from the Spectral Correlation of the Electrooptical Frequency Techniques	80
Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine Hybrid Single Crystals through Antimony(III) Cation Doping	78
Effect of Perovskite Thickness on Electroluminescence and Solar Cell Conversion Efficiency	78
Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19	77
High-Throughput Computational Screening of Two-Dimensional Semiconductors	77
Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP	77
Dynamics of Photogenerated Charge Carriers in Inorganic/Organic S-Scheme Heterojunctions	75
Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field	75
Efficient and Stable Perovskite Solar Cells Enabled by Dicarboxylic Acid-Supported Perovskite Crystallization	74
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials	74
Perovskite-Type 2D Materials for High-Performance Photodetectors	73
Mechanisms of SARS-CoV-2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America	72
Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation	72
Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties	71
Zero-Dimensional Lead-Free FA3Bi2I9 Single Crystals for High-Performance X-ray Detection	71
Negative Capacitance and Inverted Hysteresis: Matching Features in Perovskite Solar Cells	70
Dynamic Nuclear Polarization Enhancement of 200 at 21.15 T Enabled by 65 kHz Magic Angle Spinning	70
Computational Screening of High Activity and Selectivity TM/g-C3N4 Single-Atom Catalysts for Electrocatalytic Reduction of Nitrates to Ammonia	70
Two Origins of Broadband Emission in Multilayered 2D Lead Iodide Perovskites	69
Co-Doped Ni3N Nanosheets with Electron Redistribution as Bifunctional Electrocatalysts for Efficient Water Splitting	69
Machine Learning Force Fields: Recent Advances and Remaining Challenges	68
Understanding the Principles and Applications of Dual Z-Scheme Heterojunctions: How Far Can We Go?	68
Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly Efficient Broadband Green Emission	68
Origins of Visible and Near-Infrared Emissions in [Au25(SR)18]− Nanoclusters	66
Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling	66
Unveiling Potential Dependence in NO Electroreduction to Ammonia	66
One-Step Green Solvothermal Synthesis of Full-Color Carbon Quantum Dots Based on a Doping Strategy	66
Energy-Funneling Process in Quasi-2D Perovskite Light-Emitting Diodes	65
Slow Passivation and Inverted Hysteresis for Hybrid Tin Perovskite Solar Cells Attaining 13.5% via Sequential Deposition	65
Ultrastrong Red Circularly Polarized Luminescence Promoted from Chiral Transfer and Intermolecular Förster Resonance Energy Transfer in Ternary Chiral Emissive Nematic Liquid Crystals	64
Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering	64
Anomalous Octahedron Distortion of Bi-Alloyed Cs2AgInCl6 Crystal via XRD, Raman, Huang–Rhys Factor, and Photoluminescence	64
Structure of the SARS-CoV-2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence	64
Mechanochemistry as a Green Route: Synthesis, Thermal Stability, and Postsynthetic Reversible Phase Transformation of Highly-Luminescent Cesium Copper Halides	64
Decoding Asymptomatic COVID-19 Infection and Transmission	63
Organics-Coated Nanoclays Further Promote Hydrate Formation Kinetics	63
Life on the Urbach Edge	63
Two-Dimensional Boron Phosphide/MoGe2N4 van der Waals Heterostructure: A Promising Tunable Optoelectronic Material	63
Electrically Conductive Coordination Polymers for Electronic and Optoelectronic Device Applications	63
Dual Role of Quantum Dots as Color Conversion Layer and Suppression of Input Light for Full-Color Micro-LED Displays	62
Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant	62
Interfacial Electronic Properties and Tunable Contact Types in Graphene/Janus MoGeSiN4 Heterostructures	62
Dark Self-Healing-Mediated Negative Photoconductivity of a Lead-Free Cs3Bi2Cl9 Perovskite Single Crystal	61
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability	61

Improving Enzyme Catalytic Efficiency by Co-operative Vibrational Strong Coupling of Water	61
Reversible Luminescent Vapochromism of a Zero-Dimensional Sb3+-Doped Organic–Inorganic Hybrid	61
ML-DTI: Mutual Learning Mechanism for Interpretable Drug–Target Interaction Prediction	60
Machine Learning: A New Paradigm in Computational Electrocatalysis	60
Revealing the Hidden Sensitivity of Intrinsically Disordered Proteins to their Chemical Environment	60
Driving Forces and Routes for Aggregation-Induced Emission-Based Highly Luminescent Metal Nanocluster Assembly	59
Low-Power Memristor Based on Two-Dimensional Materials	59
Band-Edge Orbital Engineering of Perovskite Semiconductors for Optoelectronic Applications	59
Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis	59
Origin of Luminescence in Sb3+- and Bi3+-Doped Cs2SnCl6 Perovskites: Excited State Relaxation and Spin–Orbit Coupling	59
Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery	59
Defect-Related Broadband Emission in Two-Dimensional Lead Bromide Perovskite Microsheets	58
Cobalt Catalysts Enable Selective Hydrogenation of CO2 toward Diverse Products: Recent Progress and Perspective	58
Surface Plasmon–Photon Coupling in Lanthanide-Doped Nanoparticles	57
Aptamer Conjugated Gold Nanostar-Based Distance-Dependent Nanoparticle Surface Energy Transfer Spectroscopy for Ultrasensitive Detection and Inactivation of Corona Virus	57
Generic Structural Relaxation in Supercooled Liquids	57
Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting	57
Continuously Graded Quantum Dots: Synthesis, Applications in Quantum Dot Light-Emitting Diodes, and Perspectives	57
Advances and New Challenges to Bimolecular Reaction Dynamics Theory	57
Halide Perovskites for Memristive Data Storage and Artificial Synapses	56
Bandgap Engineering and Oxygen Vacancy Defect Electroactivity Inhibition in Highly Crystalline N-Alloyed Ga2O3 Films through Plasma-Enhanced Technology	56
Quantum Dot Photocatalysts for Organic Transformations	56
Two-Dimensional Biphenylene: A Graphene Allotrope with Superior Activity toward Electrochemical Oxygen Reduction Reaction	56
Mn2+–Mn2+ Magnetic Coupling Effect on Photoluminescence Revealed by Photomagnetism in CsMnCl3	56
Tuning the Excitonic Properties of the 2D (PEA)2(MA)n−1PbnI3n+1Perovskite Family via Quantum Confinement	56
Machine Learning Roadmap for Perovskite Photovoltaics	56
Indentation Strengths of Zirconium Diboride: Intrinsic versus Extrinsic Mechanisms	56
Photoprotecting Uracil by Coupling with Lossy Nanocavities	55
Molecular Nanomagnets as Qubits with Embedded Quantum-Error Correction	55
Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant	55
Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter	55
Are Heptazine-Based Organic Light-Emitting Diode Chromophores Thermally Activated Delayed Fluorescence or Inverted Singlet–Triplet Systems?	55
Highly Efficient Near-Infrared Thermally Activated Delayed Fluorescence Molecules via Acceptor Tuning: Theoretical Molecular Design and Experimental Verification	54
BaZrS3 Chalcogenide Perovskite Thin Films by H2S Sulfurization of Oxide Precursors	54
Investigation of Intramolecular Through-Space Charge-Transfer States in Donor–Acceptor Charge-Transfer Systems	53
Recent Progress in Responsive Structural Color	53
Excited-State Symmetry-Breaking Charge Separation Dynamics in Multibranched Perylene Diimide Molecules	53
Progress and Perspective on Carbon-Based Nanozymes for Peroxidase-like Applications	53
1D α-Fe2O3/ZnO Junction Arrays Modified by Bi as Photocathode: High Efficiency in Photoelectrochemical Reduction of CO2 to HCOOH	53
Liquid–Liquid Phase Separation of Tau Protein Is Encoded at the Monomeric Level	53
Correction to “Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation”	52
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase	52
Two-Dimensional Gallium Oxide Monolayer for Gas-Sensing Application	52
Halide Perovskites for Resistive Switching Memory	52
Polarized Fock States and the Dynamical Casimir Effect in Molecular Cavity Quantum Electrodynamics	52
Unraveling the Mechanism for Tuning the Fluorescence of Fluorescein Derivatives: The Role of the Conical Intersection and nπ* State	52
Achieving Purely Organic Room-Temperature Phosphorescence Mediated by a Host–Guest Charge Transfer State	52
Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes	51
In Situ Fabrication of Cs3Cu2I5: Tl Nanocrystal Films for High-Resolution and Ultrastable X-ray Imaging	51
Toward Rational Design of Single-Atom Catalysts	51
Advancing Physical Chemistry with Machine Learning	51
Metal Halide Perovskite-Based Memristors for Emerging Memory Applications	51
Identifying Metallic Transition-Metal Dichalcogenides for Hydrogen Evolution through Multilevel High-Throughput Calculations and Machine Learning	51
Two-Dimensional Metal/Semiconductor Contact in a Janus MoSH/MoSi2N4 van der Waals Heterostructure	51
The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface	50
Chirality-Induced Spin–Orbit Coupling, Spin Transport, and Natural Optical Activity in Hybrid Organic–Inorganic Perovskites	50
Graphitic Carbon Nitride Sheet Supported Single-Atom Metal-Free Photocatalyst for Oxygen Reduction Reaction: A First-Principles Analysis	50
High-Throughput Screening of Efficient Biatom Catalysts Based on Monolayer Carbon Nitride for the Nitric Oxide Reduction Reaction	50
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra	50
Flexible Cascaded Wire-in-Cavity-in-Bowl Structure for High-Performance and Polydirectional Sensing of Contaminants in Microdroplets	49
Efficient Charge Transport Enables High Efficiency in Dilute Donor Organic Solar Cells	49
Artificial Photosynthesis over Metal Halide Perovskites: Achievements, Challenges, and Prospects	49
Induction of Co2P Growth on a MXene (Ti3C2Tx)-Modified Self-Supporting Electrode for Efficient Overall Water Splitting	49
Dual-Silicon-Doped Graphitic Carbon Nitride Sheet: An Efficient Metal-Free Electrocatalyst for Urea Synthesis	49
Electrocatalytic Reduction of NO3– to Ultrapure Ammonia on {200} Facet Dominant Cu Nanodendrites with High Conversion Faradaic Efficiency	49
Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors	49
Toward a General Understanding of Exciton Self-Trapping in Metal Halide Perovskites	49
Refining the Negative Differential Resistance Effect in a TiOx-Based Memristor	48
Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study	48
The Rise of Neural Networks for Materials and Chemical Dynamics	48
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials	48
Role of Ions in Hydrogels with an Ionic Seebeck Coefficient of 52.9 mV K–1	48
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins	48
Two-Dimensional Carbon Allotropes and Nanoribbons based on 2,6-Polyazulene Chains: Stacking Stabilities and Electronic Properties	48
Bimetallic Phosphides for Hybrid Supercapacitors	48
Investigation on Low-Temperature Thermoelectric Properties of Ag2Se Polycrystal Fabricated by Using Zone-Melting Method	47
Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol	47
Surface Refaceting Mechanism on Cubic Ceria	47
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone	47
Zero-Dimensional Lead-Free Halide with Indirect Optical Gap and Enhanced Photoluminescence by Sb Doping	47

Machine Learning-Assisted Development of Organic Solar Cell Materials: Issues, Analyses, and Outlooks	47
Large Bulk Piezophotovoltaic Effect of Monolayer 2H-MoS2	47
Theoretical Design of Functionalized Gold Nanoparticles as Antiviral Agents against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)	47
Improving the Activity of Electrocatalysts toward the Hydrogen Evolution Reaction, the Oxygen Evolution Reaction, and the Oxygen Reduction Reaction via Modification of Metal and Ligand of Conductive T	46
Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization	46
[AuAg26(SR)18S]− Nanocluster: Open Shell Structure and High Faradaic Efficiency in Electrochemical Reduction of CO2 to CO	46
Highly Sensitive Dual-Mode Optical Thermometry of Er3+/Yb3+ Codoped Lead-Free Double Perovskite Microcrystal	46
Onion-Ring-like Carbon and Nitrogen from ZIF-8 on TiO2/Fe2O3 Nanostructure for Overall Electrochemical Water Splitting	46
Improved Doping and Optoelectronic Properties of Zn-Doped Cspbbr3 Perovskite through Mn Codoping Approach	46
High-Stable X-ray Imaging from All-Inorganic Perovskite Nanocrystals under a High Dose Radiation	46
Photoluminescence Behavior of Zero-Dimensional Manganese Halide Tetrahedra Embedded in Conjugated Organic Matrices	46
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not	45
Role of Cavity Losses on Nonadiabatic Couplings and Dynamics in Polaritonic Chemistry	45
Amyloid Aggregation under the Lens of Liquid–Liquid Phase Separation	45
Large Organic Cations in Quasi-2D Perovskites for High-Performance Light-Emitting Diodes	45
Suppression and Enhancement of Thermal Chemical Rates in a Cavity	45
Salt-Dependent Conformational Changes of Intrinsically Disordered Proteins	44
High Performance Tandem Solar Cells with Inorganic Perovskite and Organic Conjugated Molecules to Realize Complementary Absorption	44
Synergistic Catalysis of Binary RuP Nanoclusters on Nitrogen-Functionalized Hollow Mesoporous Carbon in Hydrogen Production from the Hydrolysis of Ammonia Borane	44
Room-Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in the Pd Complex: Mechanism and Dual Upconversion Channels	44
Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2	44
Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2	44
Colorful Perovskite Solar Cells: Progress, Strategies, and Potentials	43
Edge Influence on Charge Carrier Localization and Lifetime in CH3NH3PbBr3 Perovskite: Ab Initio Quantum Dynamics Simulation	43
Pressure-Regulated Dynamic Stereochemical Role of Lone-Pair Electrons in Layered Bi2O2S	43
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides	43
Effects of Electron–Phonon Coupling and Spin–Spin Coupling on the Photoluminescence of Low-Dimensional Metal Halides	42
Theory of Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling	42
Cu2+-Doped CsPbI3 Nanocrystals with Enhanced Stability for Light-Emitting Diodes	42
Oxidative Strong Metal–Support Interactions between Metals and Inert Boron Nitride	42
Cavity-Modified Unimolecular Dissociation Reactions via Intramolecular Vibrational Energy Redistribution	42
Significant Enhancement of Illumination Stability of Nonfullerene Organic Solar Cells via an Aqueous Polyethylenimine Modification	42
Unravelling the Structural Organization of Individual α-Synuclein Oligomers Grown in the Presence of Phospholipids	42
Advances in Flexible Memristors with Hybrid Perovskites	42
Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal–Organic Frameworks	42
High-Speed Chemical Imaging by Dense-Net Learning of Femtosecond Stimulated Raman Scattering	42
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex	42
Ultra-High-Sensitive Temperature Sensing Based on Er3+ and Yb3+ Co-Doped Lead-Free Double Perovskite Microcrystals	42
Emission Mechanism of Self-Trapped Excitons in Sb3+-Doped All-Inorganic Metal-Halide Perovskites	42
Lanthanide-Induced Photoluminescence in Lead-Free Cs2AgBiBr6 Bulk Perovskite: Insights from Optical and Theoretical Investigations	41
Maneuvering Intrinsic Instability of Metal Nanoclusters for Boosted Solar-Powered Hydrogen Production	41
High-Throughput Screening of Two-Dimensional Planar sp2 Carbon Space Associated with a Labeled Quotient Graph	41
Why Does Dimethyl Carbonate Dissociate Li Salt Better Than Other Linear Carbonates? Critical Role of Polar Conformers	41
Defect-Mediated Slow Carrier Recombination and Broad Photoluminescence in Non-Metal-Doped ZnIn2S4 Nanosheets for Enhanced Photocatalytic Activity	41
Enhanced Near-Infrared Emission from Carbon Dots by Surface Deprotonation	41
Plasmonic Electronic Raman Scattering as Internal Standard for Spatial and Temporal Calibration in Quantitative Surface-Enhanced Raman Spectroscopy	41
Nonequilibrium Lattice Dynamics in Monolayer MoS2	40
Predicting the Formability of Hybrid Organic–Inorganic Perovskites via an Interpretable Machine Learning Strategy	40
The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV-2 Spike Protein	40
First-Principles Prediction of Two-Dimensional B3C2P3and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Ap	40
Crystal Engineering of a Hydrazone Molecule toward High Elasticity and Bright Luminescence	40
Inverse Kohn–Sham Density Functional Theory: Progress and Challenges	40
Surface Defect Formation and Passivation in Formamidinium Lead Triiodide (FAPbI3) Perovskite Solar Cell Absorbers	40
Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands	40
Unveiling Unconventional Luminescence Behavior of Multicolor Carbon Dots Derived from Phenylenediamine	40
Chemically Localized Resonant Excitons in Silver–Pnictogen Halide Double Perovskites	40
Topological Magnetic Materials of the (MnSb2Te4)·(Sb2Te3)nvan der Waals Compounds Family	40
Valley-Contrasting Physics in Single-Layer CrSi2N4 and CrSi2P4	40
Quantifying and Understanding Errors in Molecular Geometries	39
Phonon-Limited Mobility and Electron–Phonon Coupling in Lead-Free Halide Double Perovskites	39
Regularized Second-Order Møller–Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost	39
Attochemistry: Is Controlling Electrons the Future of Photochemistry?	39
Recent Advances in Porous Materials for Photocatalytic CO2 Reduction	39
Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study	38
A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets	38
Unravelling the Open-Shell Character of Peripentacene on Au(111)	38
Diagnosing the SEI Layer in a Potassium Ion Battery Using Distribution of Relaxation Time	38
Plasmonic Nanozymes: Engineered Gold Nanoparticles Exhibit Tunable Plasmon-Enhanced Peroxidase-Mimicking Activity	38
Spin–Orbit Coupling in 2D Semiconductors: A Theoretical Perspective	38
Multicolor Output from 2D Hybrid Perovskites with Wide Band Gap: Highly Efficient White Emission, Dual-Color Afterglow, and Switch between Fluorescence and Phosphorescence	38
Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach	38
Novel Two-Dimensional MA2N4 Materials for Photovoltaic and Spintronic Applications	38
Impact of Hydroiodic Acid on Resistive Switching Performance of Lead-Free Cs3Cu2I5 Perovskite Memory	38
Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies	37
Nanoparticles, Nanocrystals, and Quantum Dots: What are the Implications of Size in Colloidal Nanoscale Materials?	37
In-Cell Double Electron–Electron Resonance at Nanomolar Protein Concentrations	37
Allosteric Cross-Talk among Spike’s Receptor-Binding Domain Mutations of the SARS-CoV-2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor	37
From Frequency Domain to Time Transient Methods for Halide Perovskite Solar Cells: The Connections of IMPS, IMVS, TPC, and TPV	37
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science	37
Evolution of the Topological Energy Band in Graphene Nanoribbons	37
Polarized Raman Spectroscopy for Determining Crystallographic Orientation of Low-Dimensional Materials	37
Toward Bright Red-Emissive Carbon Dots through Controlling Interaction among Surface Emission Centers	37
Opportunities for Next-Generation Luminescent Materials through Artificial Intelligence	37
Polaritonic Unitary Coupled Cluster for Quantum Computations	37
Vacancies-Engineered M2CO2 MXene as an Efficient Hydrogen Evolution Reaction Electrocatalyst	37
Polymorphism-Dependent Enhanced Emission in Molecular Aggregates: J-Aggregate versus X-Aggregate	37
Photoexcited Electron Dynamics of Nitrogen Fixation Catalyzed by Ruthenium Single-Atom Catalysts	37
Surface Ligand Engineering for a Lead-Free Cs3Cu2Br5 Microcrystal-Based Humidity Sensor with a Giant Response	37
Dinitrogen and Carbon Dioxide Activation to Form C–N Bonds at Room Temperature: A New Mechanism Revealed by Experimental and Theoretical Studies	37
Antiperovskite K3OI for K-Ion Solid State Electrolyte	37
Mobility of Cu Ions in Cu-SSZ-13 Determines the Reactivity of Selective Catalytic Reduction of NOx with NH3	37
Stability of Tin- versus Lead-Halide Perovskites: Ab Initio Molecular Dynamics Simulations of Perovskite/Water Interfaces	37
Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies	37
Novel Strongly Correlated Europium Superhydrides	37
Liquid Sunshine: Formic Acid	36